N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 387896
• 分子式: C15H15F2N7O
• 平均质量: 347.3227064
• 单一同位素质量: 347.13061458
• SMILES: n1(c(c(cn1)C(NC(=O)Cn1nnnc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccc(cc1F)F)C)Cn1cnnn1
• InChI: InChI=1S/C15H15F2N7O/c1-9(20-15(25)7-23-8-18-21-22-23)12-6-19-24(10(12)2)14-4-3-11(16)5-13(14)17/h3-6,8-9H,7H2,1-2H3,(H,20,25)
• InChIKey: CXJPISZUBMZAPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-(1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.11247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9591715
• LogD (pH = 7.4): 0.95925176
• Log P: 0.9592603
• 摩尔折射率: 99.3137 cm^3
• 极化性: 31.90328 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.9
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5